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qmmminputgenerator.h File Reference
#include <set>
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/utility/arrayref.h"
#include "qmmmtypes.h"
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Description

Declares input generator class for CP2K QMMM.

Author
Dmitry Morozov dmitr.nosp@m.y.mo.nosp@m.rozov.nosp@m.@jyu.nosp@m..fi

Classes

class  gmx::QMMMInputGenerator
 Class that takes QMMMParameters, Coordinates, Point charges, Box dimensions, pbcType. Generates QM/MM sample input parameters and pdb-style coordinates for CP2K. Input are generated as std::string objects which can be stored in tpr KVT and/or flushed into the files. More...
 

Functions

RVec gmx::computeQMBoxVec (const RVec &a, const RVec &b, const RVec &c, real h, real minNorm, real maxNorm)
 Transforms vector a such as distance from it to the plane defined by vectors b and c will be h minimum length will be milL and maximum length maxL. More...